tert-butyl N-[1-[4-[(3-fluorophenyl)methoxy]phenyl]-5-oxopyrrolidin-3-yl]carbamate

C22H25FN2O4 — CID 68615181

IUPACtert-butyl N-[1-[4-[(3-fluorophenyl)methoxy]phenyl]-5-oxopyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC(=O)N(c2ccc(OCc3cccc(F)c3)cc2)C1
InChIInChI=1S/C22H25FN2O4/c1-22(2,3)29-21(27)24-17-12-20(26)25(13-17)18-7-9-19(10-8-18)28-14-15-5-4-6-16(23)11-15/h4-11,17H,12-14H2,1-3H3,(H,24,27)
InChIKeyGHVNEGRXJHQBIJ-UHFFFAOYSA-N
MW400.45 g/mol
LogP4.03
Rot. Bonds5

About tert-butyl N-[1-[4-[(3-fluorophenyl)methoxy]phenyl]-5-oxopyrrolidin-3-yl]carbamate

tert-butyl N-[1-[4-[(3-fluorophenyl)methoxy]phenyl]-5-oxopyrrolidin-3-yl]carbamate (PubChem CID 68615181) has the molecular formula C22H25FN2O4 and a molecular weight of 400.45 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[(3-fluorophenyl)methoxy]phenyl]-5-oxopyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-[(3-fluorophenyl)methoxy]phenyl]-5-oxopyrrolidin-3-yl]carbamate
PubChem CID68615181
Molecular FormulaC22H25FN2O4
Molecular Weight400.45 g/mol
Exact Mass400.18
IUPAC Nametert-butyl N-[1-[4-[(3-fluorophenyl)methoxy]phenyl]-5-oxopyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC(=O)N(c2ccc(OCc3cccc(F)c3)cc2)C1
InChIInChI=1S/C22H25FN2O4/c1-22(2,3)29-21(27)24-17-12-20(26)25(13-17)18-7-9-19(10-8-18)28-14-15-5-4-6-16(23)11-15/h4-11,17H,12-14H2,1-3H3,(H,24,27)
InChIKeyGHVNEGRXJHQBIJ-UHFFFAOYSA-N
XLogP4.03
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3S)-1-[4-[(3-fluorophenyl)methoxy]phenyl]-5-oxopyrrolidin-3-yl]acetamide
CID 10246762
ethane;N-[1-[4-[(3-fluorophenyl)methoxy]phenyl]-5-oxopyrrolidin-3-yl]acetamide
CID 144836613
1-[4-[(3-fluorophenyl)methoxy]phenyl]-4-methylpyrrolidin-2-one
CID 122492399
[1-[4-[(3-fluorophenyl)methoxy]phenyl]-5-oxopyrrolidin-3-yl] hydrogen carbonate
CID 67411336
tert-butyl N-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]carbamate
CID 122445967
methyl N-[(3S)-1-[4-[(3-fluorophenyl)methoxy]phenyl]-2-oxopyrrolidin-3-yl]carbamate
CID 10451017
methyl N-[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]carbamate
CID 43971090
2-phenylethyl (3R)-1-[4-[(3-fluorophenyl)methoxy]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 91215206
2-(4-ethoxyphenoxy)-N-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]acetamide
CID 7563476
1-[4-[(3-fluorophenyl)methoxy]phenyl]-4-(5-methyl-1,2,4-oxadiazol-3-yl)pyrrolidin-2-one
CID 67011889
tert-butyl N-[3-[(3-fluorophenyl)methyl]cyclobutyl]carbamate
CID 167553603
N-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-2-phenylacetamide
CID 7255321

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-[(3-fluorophenyl)methoxy]phenyl]-5-oxopyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-[(3-fluorophenyl)methoxy]phenyl]-5-oxopyrrolidin-3-yl]carbamate (CID 68615181) is tert-butyl N-[1-[4-[(3-fluorophenyl)methoxy]phenyl]-5-oxopyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-[(3-fluorophenyl)methoxy]phenyl]-5-oxopyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-[(3-fluorophenyl)methoxy]phenyl]-5-oxopyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CC(=O)N(c2ccc(OCc3cccc(F)c3)cc2)C1.
What is the InChIKey of tert-butyl N-[1-[4-[(3-fluorophenyl)methoxy]phenyl]-5-oxopyrrolidin-3-yl]carbamate?
The InChIKey is GHVNEGRXJHQBIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O4/c1-22(2,3)29-21(27)24-17-12-20(26)25(13-17)18-7-9-19(10-8-18)28-14-15-5-4-6-16(23)11-15/h4-11,17H,12-14H2,1-3H3,(H,24,27).
What are the key properties of tert-butyl N-[1-[4-[(3-fluorophenyl)methoxy]phenyl]-5-oxopyrrolidin-3-yl]carbamate?
tert-butyl N-[1-[4-[(3-fluorophenyl)methoxy]phenyl]-5-oxopyrrolidin-3-yl]carbamate has a molecular weight of 400.45 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-[(3-fluorophenyl)methoxy]phenyl]-5-oxopyrrolidin-3-yl]carbamate is sourced from PubChem (CID 68615181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).